6-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]hexan-1-ol

• ChemBase编号: 636145
• 分子式: C20H31FN2O
• 平均质量: 334.4713432
• 单一同位素质量: 334.24204184
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCCCCCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCCCCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H31FN2O/c21-19-8-5-17(6-9-19)13-22-14-18-7-10-20(16-22)23(15-18)11-3-1-2-4-12-24/h5-6,8-9,18,20,24H,1-4,7,10-16H2/t18-,20+/m0/s1
• InChIKey: QLIITKBCFVUSQD-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]hexan-1-ol
• IUPAC传统名: 6-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]hexan-1-ol
• 别名: 6-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-1-hexanol

理论计算性质

JChem

• Acid pKa: 16.843943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43115377
• LogD (pH = 7.4): 1.7479194
• Log P: 3.250908
• 摩尔折射率: 97.6929 cm^3
• 极化性: 37.971176 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.01
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8